N-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 423423
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(noc1CCC(=O)NC(C1=CCCCC1)C)c1ccncc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H22N4O2/c1-13(14-5-3-2-4-6-14)20-16(23)7-8-17-21-18(22-24-17)15-9-11-19-12-10-15/h5,9-13H,2-4,6-8H2,1H3,(H,20,23)
• InChIKey: YETPGPGWGFXXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.061787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4875257
• LogD (pH = 7.4): 2.488075
• Log P: 2.488082
• 摩尔折射率: 102.918 cm^3
• 极化性: 35.31667 Å^3
• 极化表面积: 80.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.04
• 极化表面积: 80.91 Å^2